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Ho3Tm2ThBi6

Alexandria ALEX

Alex-ID: agm004622652 · 空间群: C2/m (#12)

基础信息

化学式
Ho3Tm2ThBi6
Alex-ID
agm004622652
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
380.80
ų
晶胞参数 a
4.4831
Å
晶胞参数 b
8.9541
Å
晶胞参数 c
10.0009
Å
α 角
102.92
°
β 角
102.95
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3Tm2ThBi6
Ho
3.00 · 25.0%
Tm
2.00 · 16.7%
Th
1.00 · 8.3%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0021
eV/atom
形成能
-0.7758
eV/atom
校正后总能量
-62.6957
eV
原始总能量
-62.6957
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.9563
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

HoTm2ThBi4 Ho3ThBi4 HoTm3Bi4

计算时间

2022-06-27 12:28:22.552501

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004622652).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004622652
data_agm004622652
_cell_length_a     4.48310
_cell_length_b     8.95409
_cell_length_c     10.00094
_cell_angle_alpha  102.92330
_cell_angle_beta   102.95196
_cell_angle_gamma  90.00000
_cell_volume       380.80322
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.83433 0.16969 0.66867 1.00000
  Ho3 Ho 0.16567 0.83031 0.33133 1.00000
  Tm1 Tm 0.83164 0.66477 0.66328 1.00000
  Tm2 Tm 0.16836 0.33523 0.33672 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.33054 0.91451 0.66107 1.00000
  Bi2 Bi 0.66677 0.58124 0.33355 1.00000
  Bi3 Bi 0.66946 0.08549 0.33893 1.00000
  Bi4 Bi 0.00157 0.25815 0.00315 1.00000
  Bi5 Bi 0.99843 0.74185 0.99685 1.00000
  Bi6 Bi 0.33323 0.41876 0.66645 1.00000
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